N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 359274
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CO)C1CC1)c1cc(nc(c1)C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H23N3O2/c1-10-5-13(6-11(2)17-10)19-7-14(12-3-4-12)15(8-19)18-16(21)9-20/h5-6,12,14-15,20H,3-4,7-9H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: QGCXZBHXTLIVTM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2,6-dimethyl-4-pyridinyl)-3-pyrrolidinyl]-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8850838
• LogD (pH = 7.4): -1.5872682
• Log P: 0.026359618
• Molar Refractivity: 80.9389 cm^3
• Polarizability: 31.049057 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -2.92
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4